6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

C17H12ClF3N2O2 — CID 22114864

IUPAC6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H12ClF3N2O2/c1-2-5-23-13-6-10(3-4-14(13)25-9-15(23)24)16-12(18)7-11(8-22-16)17(19,20)21/h2-4,6-8H,1,5,9H2
InChIKeyPSTWYKOAVOMPBB-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.33
Rot. Bonds3

About 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 22114864) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID22114864
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H12ClF3N2O2/c1-2-5-23-13-6-10(3-4-14(13)25-9-15(23)24)16-12(18)7-11(8-22-16)17(19,20)21/h2-4,6-8H,1,5,9H2
InChIKeyPSTWYKOAVOMPBB-UHFFFAOYSA-N
XLogP4.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 22114864) is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is PSTWYKOAVOMPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c1-2-5-23-13-6-10(3-4-14(13)25-9-15(23)24)16-12(18)7-11(8-22-16)17(19,20)21/h2-4,6-8H,1,5,9H2.
What are the key properties of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 368.74 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 22114864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).